ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

C17H15N3O3S3 — CID 7513130

IUPACethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3cc(OC)ccc3s2)c(SC#N)c1C
InChIInChI=1S/C17H15N3O3S3/c1-4-23-16(21)14-9(2)13(24-8-18)15(26-14)20-17-19-11-7-10(22-3)5-6-12(11)25-17/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyKSBSLRNJSFKVOI-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.17
Rot. Bonds6

About ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 7513130) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID7513130
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC Nameethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3cc(OC)ccc3s2)c(SC#N)c1C
InChIInChI=1S/C17H15N3O3S3/c1-4-23-16(21)14-9(2)13(24-8-18)15(26-14)20-17-19-11-7-10(22-3)5-6-12(11)25-17/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyKSBSLRNJSFKVOI-UHFFFAOYSA-N
XLogP5.17
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43969036
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43969056
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
5-bromo-N-(4-methoxy-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 63546804
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
5-methoxy-N-prop-2-ynyl-1,3-benzothiazol-2-amine
CID 45077219
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 7513130) is ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nc3cc(OC)ccc3s2)c(SC#N)c1C.
What is the InChIKey of ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is KSBSLRNJSFKVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c1-4-23-16(21)14-9(2)13(24-8-18)15(26-14)20-17-19-11-7-10(22-3)5-6-12(11)25-17/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 405.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 7513130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).